GENERAL INFO

Title: 000254518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -860.150197678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0235 0.8680 -0.0188 0.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7203 -88.8696 -105.3875 0.4932 2.4348 -0.6267

JOB |

Energies

Energy Value Units
SCF Done: -860.150182284 Eh
Zero-point correction 0.280508 Eh
Thermal correction to Energy 0.299577 Eh
Thermal correction to Enthalpy 0.300521 Eh
Thermal correction to Gibbs Free Energy 0.229923 Eh
Sum of electronic and zero-point Energies -859.869674 Eh
Sum of electronic and thermal Energies -859.850605 Eh
Sum of electronic and thermal Enthalpies -859.849661 Eh
Sum of electronic and thermal Free Energies -859.920259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.8683 -0.0108 0.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5424 -89.5061 -105.6017 0.0210 -2.4167 -0.0236

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